Separations

Grand canonical Monte Carlo simulation of adsorption of nitrogen and oxygen in realistic nanoporous carbon models

  1. Amit Kumar,
  2. Raul F. Lobo,
  3. Norman J. Wagner*

Article first published online: 6 JUL 2010

DOI: 10.1002/aic.12356

Issue

AIChE Journal

AIChE Journal

Volume 57, Issue 6, pages 1496–1505, June 2011

Additional Information

How to Cite

Kumar, A., Lobo, R. F. and Wagner, N. J. (2011), Grand canonical Monte Carlo simulation of adsorption of nitrogen and oxygen in realistic nanoporous carbon models. AIChE J., 57: 1496–1505. doi: 10.1002/aic.12356

Author Information

  1. Center for Molecular and Engineering Thermodynamics, Dept. of Chemical Engineering, University of Delaware, Newark, DE 19716

*Center for Molecular and Engineering Thermodynamics, Dept. of Chemical Engineering, University of Delaware, Newark, DE 19716

Publication History

  1. Issue published online: 5 MAY 2011
  2. Article first published online: 6 JUL 2010
  3. Accepted manuscript online: 6 JUL 2010 12:00AM EST
  4. Manuscript Revised: 25 JUN 2010
  5. Manuscript Received: 19 APR 2010

Funded by

  • NSF. Grant Number: EEC-0085461

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

View Full Article (HTML) Get PDF (2260K)

Keywords:

  • adsorption/gas;
  • membrane materials;
  • nanotechnology;
  • separation techniques;
  • thermodynamics/statistical

Abstract

Adsorption of nitrogen and oxygen in nanoporous carbons (NPC) is simulated using grand canonical Monte Carlo simulations, where the Steele potential (developed for gas interactions with graphite) is used to represent gas–carbon interactions. NPC models used for the adsorption simulations are developed using an isothermal-isobaric (constant NpT) ensemble Monte Carlo algorithm whereby an initial polymer chain is evolved through a series of atomic displacement and bond rearrangement steps into the final carbon structure. These constant NpT carbon models are representative of real NPCs in terms of local structure and chemical composition. Predictions of nitrogen and oxygen sorption from our model NPCs show good agreement with experimental data. The isosteric heats of adsorption of both adsorbates lie within the range of experimental values for NPCs. Furthermore, the adsorption isotherms of the two gases showsemi-quantitative match with experimental adsorption isotherms. © 2010 American Institute of Chemical Engineers AIChE J, 2011

View Full Article (HTML) Get PDF (2260K)